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Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo

Journal Article · · Physical Review. B, Condensed Matter and Materials Physics
 [1];  [1];  [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
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We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to address the longstanding discrepancy between density functional theory (DFT) calculations and diamond anvil cell (DAC) experiments on the melting curve of xenon, a noble gas solid where van der Waals binding is challenging for traditional DFT methods. The calculations show excellent agreement with data below 20 GPa and that the high-pressure melt curve is well described by a Lindemann behavior up to at least 80 GPa, a finding in stark contrast to DAC data.

Research Organization:
Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
AC04-94AL85000
OSTI ID:
1113293
Alternate ID(s):
OSTI ID: 1181241
Report Number(s):
SAND--2013-8384J; 476503
Journal Information:
Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 14 Vol. 90; ISSN 1098-0121; ISSN PRBMDO
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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Cited By (4)

Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo journal May 2016
Quantitative estimation of localization errors of 3 d transition metal pseudopotentials in diffusion Monte Carlo journal July 2017
Thermodynamic integration by neural network potentials based on first-principles dynamic calculations journal December 2019
Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo text January 2016

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Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS